1-methyl-5-(methylsulfanyl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 248835
• Molecular Formular: C3H6N4S
• Molecular Mass: 130.17154
• Monoisotopic Mass: 130.03131721
• SMILES: c1(n(nnn1)C)SC
• Canonical SMILES: CSc1nnnn1C
• InChI: InChI=1S/C3H6N4S/c1-7-3(8-2)4-5-6-7/h1-2H3
• InChIKey: LXYHDGHYFGKBMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-(methylsulfanyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-methyl-5-(methylsulfanyl)-1,2,3,4-tetrazole
• Synonyms: 1-methyl-5-(methylsulfanyl)-1H-1,2,3,4-tetrazole

Database IDs

• MDL Number: MFCD00171475
• PubChem SID: 164304745
• PubChem CID: 4124651

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.66517884
• LogD (pH = 7.4): 0.66517884
• Log P: 0.66517884
• Molar Refractivity: 45.7668 cm^3
• Polarizability: 12.13621 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.512

Product Information

• Purity: 95%